5-chloro-2-[4-chloro-2-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]phenoxy]benzenesulphonate (CHEM043461)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:56:24 UTC
Update Date2016-11-09 01:22:55 UTC
Accession NumberCHEM043461
Identification
Common Name5-chloro-2-[4-chloro-2-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]phenoxy]benzenesulphonate
ClassSmall Molecule
DescriptionAn organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-chloro-2-(4-chloro-2-(3,4-Chlorophenyl))phenoxyureidobenzenesulfonateMeSH
Chemical FormulaC19H12Cl4N2O5S
Average Molecular Mass522.170 g/mol
Monoisotopic Mass519.922 g/mol
CAS Registry Number3567-25-7
IUPAC Name5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)-C-hydroxycarbonimidoyl]amino}phenoxy)benzene-1-sulfonic acid
Traditional Name5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)-C-hydroxycarbonimidoyl]amino}phenoxy)benzenesulfonic acid
SMILESOC(NC1=C(OC2=C(C=C(Cl)C=C2)S(O)(=O)=O)C=CC(Cl)=C1)=NC1=CC(Cl)=C(Cl)C=C1
InChI IdentifierInChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)
InChI KeyMKUMTCOTMQPYTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Phenol ether
  • Phenoxy compound
  • 1,2-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Isourea
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organosulfur compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00079 g/LALOGPS
logP3.14ALOGPS
logP3.62ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-7.6ChemAxon
pKa (Strongest Basic)14.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity122.89 m³·mol⁻¹ChemAxon
Polarizability47.03 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0101090000-03e3f306fd28000c2cfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0080-0927240000-7ce085c0dab8ad07144eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002n-7910000000-e26663de6098f25a39a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05o0-4808090000-37127eaec1e0c9134ac7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-1905010000-39efa37bdb157049da66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-93a0dda01c4cbe09d7a2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID59246
PubChem Compound ID62506
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=8841454